N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methoxypyrimidin-4-amine

• ChemBase编号: 349842
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12n(nc(c1)CNc1ncnc(c1)OC)CCCN(C2)C1CCCCC1
• Canonical SMILES: COc1ncnc(c1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H28N6O/c1-26-19-11-18(21-14-22-19)20-12-15-10-17-13-24(8-5-9-25(17)23-15)16-6-3-2-4-7-16/h10-11,14,16H,2-9,12-13H2,1H3,(H,20,21,22)
• InChIKey: CTTPKLQAMIWOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methoxypyrimidin-4-amine
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methoxypyrimidin-4-amine
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.915668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3344782
• LogD (pH = 7.4): 1.5218866
• Log P: 2.3366656
• 摩尔折射率: 115.3309 cm^3
• 极化性: 38.84024 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.07
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5